USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 415 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot -168:sc= -0.632 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= 0.353 USER MOD Set 1.3: A 55 CYS SG : rot -126:sc= 0.253 USER MOD Set 1.4: A 58 CYS SG : rot 85:sc= 0.961 USER MOD Set 2.1: A 8 CYS SG : rot 140:sc= -0.75 USER MOD Set 2.2: A 11 CYS SG : rot -42:sc= -1.26 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -2.98! X(o=-5.4!,f=-5.7) USER MOD Set 2.4: A 31 CYS SG : rot -173:sc= -0.444 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 10 GLN : amide:sc= -0.0555 K(o=-0.056,f=-0.61) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -177:sc= 0 (180deg=-0.00411) USER MOD Single : A 24 ASN : amide:sc= -0.0129 K(o=-0.013,f=-0.91) USER MOD Single : A 25 ASN : amide:sc= -2.95! C(o=-3!,f=-2.9!) USER MOD Single : A 26 SER OG : rot 56:sc= 1.05 USER MOD Single : A 38 GLN : amide:sc= 0.39 K(o=0.39,f=-0.39) USER MOD Single : A 48 LYS NZ :NH3+ -168:sc=-0.00298 (180deg=-0.102) USER MOD Single : A 49 ASN : amide:sc= -0.161 K(o=-0.16,f=-2!) USER MOD Single : A 53 HIS : no HE2:sc= -5.51! C(o=-5.5!,f=-8.6!) USER MOD Single : A 59 HIS :FLIP no HD1:sc= -4.19! C(o=-5.1!,f=-4.2!) USER MOD Single : A 60 ASN : amide:sc= -1.56 X(o=-1.6,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -17.064 -1.280 -1.790 1.00 0.00 N ATOM 60 CA GLY A 7 -16.641 -0.458 -0.672 1.00 0.00 C ATOM 61 C GLY A 7 -15.155 -0.575 -0.396 1.00 0.00 C ATOM 62 O GLY A 7 -14.538 -1.597 -0.699 1.00 0.00 O ATOM 0 HA2 GLY A 7 -16.888 0.584 -0.877 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.197 -0.748 0.219 1.00 0.00 H new ATOM 66 N CYS A 8 -14.577 0.474 0.180 1.00 0.00 N ATOM 67 CA CYS A 8 -13.154 0.486 0.495 1.00 0.00 C ATOM 68 C CYS A 8 -12.834 -0.512 1.604 1.00 0.00 C ATOM 69 O CYS A 8 -13.630 -0.714 2.521 1.00 0.00 O ATOM 70 CB CYS A 8 -12.716 1.890 0.915 1.00 0.00 C ATOM 71 SG CYS A 8 -11.113 1.941 1.779 1.00 0.00 S ATOM 0 H CYS A 8 -15.073 1.327 0.438 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.606 0.194 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.659 2.522 0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.480 2.319 1.563 1.00 0.00 H new ATOM 0 HG CYS A 8 -10.436 2.975 1.377 1.00 0.00 H new ATOM 76 N HIS A 9 -11.663 -1.134 1.513 1.00 0.00 N ATOM 77 CA HIS A 9 -11.236 -2.111 2.508 1.00 0.00 C ATOM 78 C HIS A 9 -10.444 -1.438 3.625 1.00 0.00 C ATOM 79 O HIS A 9 -10.597 -1.777 4.798 1.00 0.00 O ATOM 80 CB HIS A 9 -10.389 -3.202 1.853 1.00 0.00 C ATOM 81 CG HIS A 9 -10.155 -4.390 2.735 1.00 0.00 C ATOM 82 ND1 HIS A 9 -11.171 -5.051 3.393 1.00 0.00 N ATOM 83 CD2 HIS A 9 -9.013 -5.035 3.066 1.00 0.00 C ATOM 84 CE1 HIS A 9 -10.663 -6.051 4.091 1.00 0.00 C ATOM 85 NE2 HIS A 9 -9.355 -6.063 3.909 1.00 0.00 N ATOM 0 H HIS A 9 -10.993 -0.979 0.760 1.00 0.00 H new ATOM 0 HA HIS A 9 -12.128 -2.565 2.941 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -10.880 -3.531 0.937 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -9.427 -2.779 1.564 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.017 -4.787 2.730 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.222 -6.741 4.706 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -8.704 -6.728 4.327 1.00 0.00 H new ATOM 94 N GLN A 10 -9.598 -0.483 3.252 1.00 0.00 N ATOM 95 CA GLN A 10 -8.781 0.235 4.222 1.00 0.00 C ATOM 96 C GLN A 10 -9.622 0.691 5.410 1.00 0.00 C ATOM 97 O GLN A 10 -9.504 0.151 6.511 1.00 0.00 O ATOM 98 CB GLN A 10 -8.112 1.443 3.563 1.00 0.00 C ATOM 99 CG GLN A 10 -7.291 2.284 4.526 1.00 0.00 C ATOM 100 CD GLN A 10 -6.063 1.556 5.037 1.00 0.00 C ATOM 101 OE1 GLN A 10 -6.164 0.649 5.864 1.00 0.00 O ATOM 102 NE2 GLN A 10 -4.894 1.950 4.547 1.00 0.00 N ATOM 0 H GLN A 10 -9.461 -0.189 2.285 1.00 0.00 H new ATOM 0 HA GLN A 10 -8.010 -0.445 4.585 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -7.467 1.095 2.756 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -8.879 2.070 3.109 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.983 3.203 4.028 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.915 2.574 5.372 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.856 2.706 3.863 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.033 1.497 4.854 1.00 0.00 H new ATOM 111 N CYS A 11 -10.470 1.688 5.181 1.00 0.00 N ATOM 112 CA CYS A 11 -11.330 2.217 6.232 1.00 0.00 C ATOM 113 C CYS A 11 -12.638 1.435 6.310 1.00 0.00 C ATOM 114 O CYS A 11 -13.079 1.049 7.392 1.00 0.00 O ATOM 115 CB CYS A 11 -11.624 3.698 5.981 1.00 0.00 C ATOM 116 SG CYS A 11 -12.511 4.028 4.425 1.00 0.00 S ATOM 0 H CYS A 11 -10.580 2.146 4.276 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.807 2.112 7.182 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -12.213 4.086 6.812 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.683 4.248 5.974 1.00 0.00 H new ATOM 0 HG CYS A 11 -12.016 3.288 3.478 1.00 0.00 H new ATOM 121 N GLY A 12 -13.253 1.203 5.154 1.00 0.00 N ATOM 122 CA GLY A 12 -14.503 0.468 5.113 1.00 0.00 C ATOM 123 C GLY A 12 -15.613 1.247 4.435 1.00 0.00 C ATOM 124 O GLY A 12 -16.438 0.673 3.725 1.00 0.00 O ATOM 0 H GLY A 12 -12.907 1.511 4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.350 -0.474 4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.807 0.218 6.129 1.00 0.00 H new ATOM 128 N GLU A 13 -15.633 2.558 4.656 1.00 0.00 N ATOM 129 CA GLU A 13 -16.652 3.416 4.062 1.00 0.00 C ATOM 130 C GLU A 13 -16.877 3.058 2.595 1.00 0.00 C ATOM 131 O GLU A 13 -16.029 2.430 1.961 1.00 0.00 O ATOM 132 CB GLU A 13 -16.246 4.886 4.183 1.00 0.00 C ATOM 133 CG GLU A 13 -15.670 5.249 5.541 1.00 0.00 C ATOM 134 CD GLU A 13 -15.979 6.678 5.943 1.00 0.00 C ATOM 135 OE1 GLU A 13 -15.289 7.594 5.449 1.00 0.00 O ATOM 136 OE2 GLU A 13 -16.910 6.880 6.750 1.00 0.00 O ATOM 0 H GLU A 13 -14.956 3.048 5.241 1.00 0.00 H new ATOM 0 HA GLU A 13 -17.585 3.258 4.604 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -15.510 5.115 3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -17.117 5.512 3.988 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -16.069 4.569 6.294 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -14.590 5.106 5.523 1.00 0.00 H new ATOM 143 N PHE A 14 -18.026 3.461 2.064 1.00 0.00 N ATOM 144 CA PHE A 14 -18.365 3.183 0.673 1.00 0.00 C ATOM 145 C PHE A 14 -17.724 4.206 -0.259 1.00 0.00 C ATOM 146 O PHE A 14 -17.776 5.410 -0.005 1.00 0.00 O ATOM 147 CB PHE A 14 -19.884 3.186 0.485 1.00 0.00 C ATOM 148 CG PHE A 14 -20.335 2.491 -0.767 1.00 0.00 C ATOM 149 CD1 PHE A 14 -20.062 1.147 -0.966 1.00 0.00 C ATOM 150 CD2 PHE A 14 -21.032 3.181 -1.746 1.00 0.00 C ATOM 151 CE1 PHE A 14 -20.475 0.505 -2.118 1.00 0.00 C ATOM 152 CE2 PHE A 14 -21.448 2.544 -2.900 1.00 0.00 C ATOM 153 CZ PHE A 14 -21.170 1.204 -3.086 1.00 0.00 C ATOM 0 H PHE A 14 -18.739 3.981 2.576 1.00 0.00 H new ATOM 0 HA PHE A 14 -17.977 2.196 0.422 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -20.349 2.705 1.345 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -20.238 4.217 0.466 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -19.520 0.595 -0.212 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -21.253 4.229 -1.606 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -20.255 -0.542 -2.261 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -21.990 3.094 -3.655 1.00 0.00 H new ATOM 0 HZ PHE A 14 -21.495 0.704 -3.986 1.00 0.00 H new ATOM 163 N ILE A 15 -17.119 3.719 -1.337 1.00 0.00 N ATOM 164 CA ILE A 15 -16.468 4.591 -2.306 1.00 0.00 C ATOM 165 C ILE A 15 -17.471 5.132 -3.319 1.00 0.00 C ATOM 166 O ILE A 15 -18.256 4.378 -3.895 1.00 0.00 O ATOM 167 CB ILE A 15 -15.342 3.856 -3.058 1.00 0.00 C ATOM 168 CG1 ILE A 15 -14.441 3.112 -2.070 1.00 0.00 C ATOM 169 CG2 ILE A 15 -14.530 4.838 -3.888 1.00 0.00 C ATOM 170 CD1 ILE A 15 -13.642 1.994 -2.704 1.00 0.00 C ATOM 0 H ILE A 15 -17.066 2.725 -1.561 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.038 5.421 -1.745 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.791 3.126 -3.732 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.754 3.823 -1.611 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -15.056 2.700 -1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.739 4.303 -4.413 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -15.181 5.327 -4.613 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -14.088 5.589 -3.233 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.026 1.511 -1.945 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.322 1.262 -3.139 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -13.001 2.403 -3.485 1.00 0.00 H new ATOM 182 N ILE A 16 -17.437 6.443 -3.534 1.00 0.00 N ATOM 183 CA ILE A 16 -18.342 7.085 -4.480 1.00 0.00 C ATOM 184 C ILE A 16 -17.587 8.034 -5.404 1.00 0.00 C ATOM 185 O ILE A 16 -17.015 9.028 -4.958 1.00 0.00 O ATOM 186 CB ILE A 16 -19.452 7.868 -3.755 1.00 0.00 C ATOM 187 CG1 ILE A 16 -20.105 6.994 -2.681 1.00 0.00 C ATOM 188 CG2 ILE A 16 -20.493 8.357 -4.751 1.00 0.00 C ATOM 189 CD1 ILE A 16 -21.135 7.726 -1.850 1.00 0.00 C ATOM 0 H ILE A 16 -16.793 7.081 -3.066 1.00 0.00 H new ATOM 0 HA ILE A 16 -18.797 6.290 -5.071 1.00 0.00 H new ATOM 0 HB ILE A 16 -19.006 8.736 -3.270 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -20.579 6.137 -3.160 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -19.330 6.603 -2.022 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -21.271 8.909 -4.223 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -20.018 9.010 -5.483 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -20.937 7.503 -5.262 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -21.556 7.045 -1.110 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -20.662 8.567 -1.342 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -21.930 8.094 -2.498 1.00 0.00 H new ATOM 201 N GLY A 17 -17.591 7.721 -6.696 1.00 0.00 N ATOM 202 CA GLY A 17 -16.905 8.557 -7.664 1.00 0.00 C ATOM 203 C GLY A 17 -15.668 7.890 -8.233 1.00 0.00 C ATOM 204 O GLY A 17 -15.666 7.448 -9.381 1.00 0.00 O ATOM 0 H GLY A 17 -18.057 6.904 -7.090 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -17.588 8.802 -8.477 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -16.622 9.498 -7.191 1.00 0.00 H new ATOM 208 N ARG A 18 -14.613 7.819 -7.428 1.00 0.00 N ATOM 209 CA ARG A 18 -13.363 7.205 -7.858 1.00 0.00 C ATOM 210 C ARG A 18 -13.060 5.956 -7.035 1.00 0.00 C ATOM 211 O ARG A 18 -12.855 6.034 -5.823 1.00 0.00 O ATOM 212 CB ARG A 18 -12.210 8.203 -7.735 1.00 0.00 C ATOM 213 CG ARG A 18 -10.838 7.550 -7.730 1.00 0.00 C ATOM 214 CD ARG A 18 -9.752 8.532 -8.141 1.00 0.00 C ATOM 215 NE ARG A 18 -8.637 7.867 -8.810 1.00 0.00 N ATOM 216 CZ ARG A 18 -8.642 7.542 -10.098 1.00 0.00 C ATOM 217 NH1 ARG A 18 -9.697 7.819 -10.852 1.00 0.00 N ATOM 218 NH2 ARG A 18 -7.589 6.938 -10.635 1.00 0.00 N ATOM 0 H ARG A 18 -14.599 8.179 -6.474 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.471 6.914 -8.903 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.263 8.911 -8.562 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.333 8.777 -6.816 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.622 7.163 -6.734 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.837 6.699 -8.411 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.177 9.285 -8.805 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.385 9.056 -7.259 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.810 7.640 -8.258 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.508 8.283 -10.443 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.697 7.568 -11.841 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.775 6.723 -10.059 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.593 6.689 -11.624 1.00 0.00 H new ATOM 232 N VAL A 19 -13.033 4.806 -7.701 1.00 0.00 N ATOM 233 CA VAL A 19 -12.753 3.541 -7.031 1.00 0.00 C ATOM 234 C VAL A 19 -11.395 2.987 -7.448 1.00 0.00 C ATOM 235 O VAL A 19 -11.185 2.640 -8.610 1.00 0.00 O ATOM 236 CB VAL A 19 -13.839 2.493 -7.338 1.00 0.00 C ATOM 237 CG1 VAL A 19 -13.311 1.089 -7.086 1.00 0.00 C ATOM 238 CG2 VAL A 19 -15.086 2.759 -6.508 1.00 0.00 C ATOM 0 H VAL A 19 -13.202 4.724 -8.704 1.00 0.00 H new ATOM 0 HA VAL A 19 -12.746 3.744 -5.960 1.00 0.00 H new ATOM 0 HB VAL A 19 -14.108 2.571 -8.391 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -14.092 0.361 -7.308 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -12.449 0.904 -7.727 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -13.013 0.994 -6.042 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -15.843 2.009 -6.738 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -14.835 2.709 -5.448 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.474 3.750 -6.742 1.00 0.00 H new ATOM 248 N ILE A 20 -10.477 2.907 -6.491 1.00 0.00 N ATOM 249 CA ILE A 20 -9.139 2.394 -6.758 1.00 0.00 C ATOM 250 C ILE A 20 -9.086 0.880 -6.581 1.00 0.00 C ATOM 251 O ILE A 20 -9.015 0.377 -5.459 1.00 0.00 O ATOM 252 CB ILE A 20 -8.092 3.044 -5.835 1.00 0.00 C ATOM 253 CG1 ILE A 20 -8.310 4.557 -5.767 1.00 0.00 C ATOM 254 CG2 ILE A 20 -6.686 2.727 -6.323 1.00 0.00 C ATOM 255 CD1 ILE A 20 -8.059 5.263 -7.081 1.00 0.00 C ATOM 0 H ILE A 20 -10.635 3.191 -5.524 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.905 2.646 -7.792 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.208 2.634 -4.832 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.333 4.755 -5.447 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.652 4.977 -5.007 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.957 3.193 -5.660 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.536 1.647 -6.325 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.556 3.113 -7.334 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.233 6.332 -6.959 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.028 5.096 -7.393 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.735 4.870 -7.840 1.00 0.00 H new ATOM 267 N LYS A 21 -9.119 0.158 -7.696 1.00 0.00 N ATOM 268 CA LYS A 21 -9.072 -1.299 -7.666 1.00 0.00 C ATOM 269 C LYS A 21 -7.648 -1.792 -7.429 1.00 0.00 C ATOM 270 O LYS A 21 -6.746 -1.519 -8.220 1.00 0.00 O ATOM 271 CB LYS A 21 -9.610 -1.874 -8.978 1.00 0.00 C ATOM 272 CG LYS A 21 -11.119 -1.766 -9.116 1.00 0.00 C ATOM 273 CD LYS A 21 -11.818 -3.006 -8.585 1.00 0.00 C ATOM 274 CE LYS A 21 -12.212 -2.842 -7.125 1.00 0.00 C ATOM 275 NZ LYS A 21 -12.981 -4.014 -6.623 1.00 0.00 N ATOM 0 H LYS A 21 -9.178 0.558 -8.632 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.699 -1.641 -6.842 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.139 -1.355 -9.813 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.321 -2.922 -9.051 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.473 -0.888 -8.575 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.380 -1.621 -10.164 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.707 -3.208 -9.182 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.161 -3.869 -8.691 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.315 -2.710 -6.520 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.811 -1.938 -7.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.231 -3.864 -5.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.850 -4.125 -7.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.401 -4.873 -6.709 1.00 0.00 H new ATOM 289 N ALA A 22 -7.453 -2.522 -6.335 1.00 0.00 N ATOM 290 CA ALA A 22 -6.140 -3.056 -5.996 1.00 0.00 C ATOM 291 C ALA A 22 -6.262 -4.296 -5.117 1.00 0.00 C ATOM 292 O ALA A 22 -7.306 -4.540 -4.513 1.00 0.00 O ATOM 293 CB ALA A 22 -5.302 -1.994 -5.300 1.00 0.00 C ATOM 0 H ALA A 22 -8.188 -2.757 -5.668 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.643 -3.346 -6.922 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.324 -2.407 -5.053 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.177 -1.137 -5.962 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.803 -1.676 -4.386 1.00 0.00 H new ATOM 299 N MET A 23 -5.188 -5.077 -5.052 1.00 0.00 N ATOM 300 CA MET A 23 -5.176 -6.292 -4.246 1.00 0.00 C ATOM 301 C MET A 23 -6.491 -7.051 -4.387 1.00 0.00 C ATOM 302 O MET A 23 -6.921 -7.744 -3.465 1.00 0.00 O ATOM 303 CB MET A 23 -4.925 -5.952 -2.776 1.00 0.00 C ATOM 304 CG MET A 23 -3.715 -5.058 -2.557 1.00 0.00 C ATOM 305 SD MET A 23 -3.412 -4.715 -0.813 1.00 0.00 S ATOM 306 CE MET A 23 -1.830 -5.521 -0.579 1.00 0.00 C ATOM 0 H MET A 23 -4.316 -4.890 -5.547 1.00 0.00 H new ATOM 0 HA MET A 23 -4.369 -6.929 -4.607 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.808 -5.460 -2.369 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.789 -6.877 -2.216 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.834 -5.533 -2.988 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.862 -4.118 -3.088 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.533 -5.443 0.467 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.913 -6.572 -0.855 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.080 -5.039 -1.206 1.00 0.00 H new ATOM 316 N ASN A 24 -7.126 -6.916 -5.547 1.00 0.00 N ATOM 317 CA ASN A 24 -8.394 -7.589 -5.807 1.00 0.00 C ATOM 318 C ASN A 24 -9.494 -7.048 -4.900 1.00 0.00 C ATOM 319 O ASN A 24 -10.297 -7.807 -4.360 1.00 0.00 O ATOM 320 CB ASN A 24 -8.245 -9.098 -5.603 1.00 0.00 C ATOM 321 CG ASN A 24 -7.136 -9.690 -6.451 1.00 0.00 C ATOM 322 OD1 ASN A 24 -6.684 -9.078 -7.418 1.00 0.00 O ATOM 323 ND2 ASN A 24 -6.691 -10.888 -6.090 1.00 0.00 N ATOM 0 H ASN A 24 -6.784 -6.347 -6.321 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.674 -7.395 -6.842 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.042 -9.301 -4.551 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.187 -9.589 -5.847 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.945 -11.337 -6.622 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.095 -11.360 -5.281 1.00 0.00 H new ATOM 330 N ASN A 25 -9.524 -5.729 -4.737 1.00 0.00 N ATOM 331 CA ASN A 25 -10.525 -5.085 -3.896 1.00 0.00 C ATOM 332 C ASN A 25 -10.594 -3.587 -4.180 1.00 0.00 C ATOM 333 O ASN A 25 -9.662 -3.008 -4.738 1.00 0.00 O ATOM 334 CB ASN A 25 -10.207 -5.320 -2.418 1.00 0.00 C ATOM 335 CG ASN A 25 -10.468 -6.752 -1.991 1.00 0.00 C ATOM 336 OD1 ASN A 25 -11.617 -7.185 -1.902 1.00 0.00 O ATOM 337 ND2 ASN A 25 -9.400 -7.494 -1.725 1.00 0.00 N ATOM 0 H ASN A 25 -8.866 -5.086 -5.177 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.495 -5.526 -4.128 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.162 -5.072 -2.230 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.809 -4.646 -1.808 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.513 -8.465 -1.433 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.466 -7.093 -1.812 1.00 0.00 H new ATOM 344 N SER A 26 -11.703 -2.967 -3.792 1.00 0.00 N ATOM 345 CA SER A 26 -11.895 -1.538 -4.008 1.00 0.00 C ATOM 346 C SER A 26 -11.363 -0.733 -2.826 1.00 0.00 C ATOM 347 O SER A 26 -11.456 -1.164 -1.676 1.00 0.00 O ATOM 348 CB SER A 26 -13.378 -1.228 -4.224 1.00 0.00 C ATOM 349 OG SER A 26 -14.174 -1.808 -3.206 1.00 0.00 O ATOM 0 H SER A 26 -12.483 -3.432 -3.326 1.00 0.00 H new ATOM 0 HA SER A 26 -11.337 -1.253 -4.900 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.529 -0.149 -4.237 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.694 -1.606 -5.196 1.00 0.00 H new ATOM 0 HG SER A 26 -13.863 -1.497 -2.330 1.00 0.00 H new ATOM 355 N TRP A 27 -10.806 0.436 -3.118 1.00 0.00 N ATOM 356 CA TRP A 27 -10.258 1.302 -2.080 1.00 0.00 C ATOM 357 C TRP A 27 -10.414 2.771 -2.457 1.00 0.00 C ATOM 358 O TRP A 27 -10.892 3.095 -3.545 1.00 0.00 O ATOM 359 CB TRP A 27 -8.782 0.978 -1.843 1.00 0.00 C ATOM 360 CG TRP A 27 -8.483 -0.490 -1.878 1.00 0.00 C ATOM 361 CD1 TRP A 27 -8.739 -1.355 -2.903 1.00 0.00 C ATOM 362 CD2 TRP A 27 -7.874 -1.265 -0.839 1.00 0.00 C ATOM 363 NE1 TRP A 27 -8.325 -2.621 -2.565 1.00 0.00 N ATOM 364 CE2 TRP A 27 -7.790 -2.593 -1.305 1.00 0.00 C ATOM 365 CE3 TRP A 27 -7.389 -0.968 0.437 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -7.243 -3.617 -0.537 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -6.846 -1.986 1.197 1.00 0.00 C ATOM 368 CH2 TRP A 27 -6.776 -3.297 0.709 1.00 0.00 C ATOM 0 H TRP A 27 -10.722 0.807 -4.065 1.00 0.00 H new ATOM 0 HA TRP A 27 -10.815 1.121 -1.161 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -8.181 1.482 -2.600 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -8.480 1.380 -0.876 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -9.199 -1.084 -3.842 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -8.404 -3.448 -3.157 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.438 0.040 0.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -7.189 -4.629 -0.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.469 -1.767 2.185 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.345 -4.070 1.328 1.00 0.00 H new ATOM 379 N HIS A 28 -10.009 3.656 -1.552 1.00 0.00 N ATOM 380 CA HIS A 28 -10.104 5.092 -1.792 1.00 0.00 C ATOM 381 C HIS A 28 -8.796 5.636 -2.357 1.00 0.00 C ATOM 382 O HIS A 28 -7.726 5.051 -2.186 1.00 0.00 O ATOM 383 CB HIS A 28 -10.457 5.824 -0.497 1.00 0.00 C ATOM 384 CG HIS A 28 -11.892 5.672 -0.095 1.00 0.00 C ATOM 385 ND1 HIS A 28 -12.281 5.166 1.128 1.00 0.00 N ATOM 386 CD2 HIS A 28 -13.034 5.963 -0.760 1.00 0.00 C ATOM 387 CE1 HIS A 28 -13.600 5.152 1.196 1.00 0.00 C ATOM 388 NE2 HIS A 28 -14.082 5.630 0.063 1.00 0.00 N ATOM 0 H HIS A 28 -9.612 3.405 -0.647 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.894 5.262 -2.524 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.822 5.451 0.306 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.232 6.884 -0.615 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -11.649 4.852 1.864 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -13.108 6.380 -1.754 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -14.185 4.808 2.036 1.00 0.00 H new ATOM 396 N PRO A 29 -8.881 6.783 -3.048 1.00 0.00 N ATOM 397 CA PRO A 29 -7.713 7.431 -3.653 1.00 0.00 C ATOM 398 C PRO A 29 -6.769 8.016 -2.608 1.00 0.00 C ATOM 399 O PRO A 29 -5.723 8.569 -2.945 1.00 0.00 O ATOM 400 CB PRO A 29 -8.327 8.546 -4.503 1.00 0.00 C ATOM 401 CG PRO A 29 -9.634 8.842 -3.852 1.00 0.00 C ATOM 402 CD PRO A 29 -10.123 7.536 -3.291 1.00 0.00 C ATOM 0 HA PRO A 29 -7.106 6.728 -4.222 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.686 9.427 -4.523 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.463 8.227 -5.536 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.518 9.586 -3.064 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -10.345 9.248 -4.571 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -10.691 7.681 -2.372 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -10.777 7.017 -3.992 1.00 0.00 H new ATOM 410 N GLU A 30 -7.145 7.889 -1.340 1.00 0.00 N ATOM 411 CA GLU A 30 -6.331 8.406 -0.246 1.00 0.00 C ATOM 412 C GLU A 30 -6.003 7.304 0.756 1.00 0.00 C ATOM 413 O GLU A 30 -5.048 7.413 1.527 1.00 0.00 O ATOM 414 CB GLU A 30 -7.055 9.554 0.460 1.00 0.00 C ATOM 415 CG GLU A 30 -8.364 9.139 1.111 1.00 0.00 C ATOM 416 CD GLU A 30 -9.078 10.300 1.777 1.00 0.00 C ATOM 417 OE1 GLU A 30 -8.420 11.046 2.532 1.00 0.00 O ATOM 418 OE2 GLU A 30 -10.293 10.462 1.543 1.00 0.00 O ATOM 0 H GLU A 30 -8.008 7.433 -1.044 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.398 8.780 -0.667 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.397 9.974 1.221 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.253 10.346 -0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.017 8.700 0.357 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.167 8.365 1.852 1.00 0.00 H new ATOM 425 N CYS A 31 -6.801 6.242 0.741 1.00 0.00 N ATOM 426 CA CYS A 31 -6.598 5.119 1.649 1.00 0.00 C ATOM 427 C CYS A 31 -5.467 4.220 1.157 1.00 0.00 C ATOM 428 O CYS A 31 -4.489 3.990 1.869 1.00 0.00 O ATOM 429 CB CYS A 31 -7.887 4.306 1.784 1.00 0.00 C ATOM 430 SG CYS A 31 -9.106 5.031 2.928 1.00 0.00 S ATOM 0 H CYS A 31 -7.595 6.135 0.110 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.324 5.518 2.625 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.344 4.203 0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.637 3.302 2.125 1.00 0.00 H new ATOM 0 HG CYS A 31 -10.096 4.204 3.088 1.00 0.00 H new ATOM 435 N PHE A 32 -5.608 3.715 -0.064 1.00 0.00 N ATOM 436 CA PHE A 32 -4.599 2.841 -0.651 1.00 0.00 C ATOM 437 C PHE A 32 -3.226 3.507 -0.634 1.00 0.00 C ATOM 438 O PHE A 32 -2.785 4.069 -1.637 1.00 0.00 O ATOM 439 CB PHE A 32 -4.983 2.474 -2.085 1.00 0.00 C ATOM 440 CG PHE A 32 -4.236 1.287 -2.621 1.00 0.00 C ATOM 441 CD1 PHE A 32 -4.326 0.054 -1.995 1.00 0.00 C ATOM 442 CD2 PHE A 32 -3.443 1.403 -3.752 1.00 0.00 C ATOM 443 CE1 PHE A 32 -3.639 -1.040 -2.486 1.00 0.00 C ATOM 444 CE2 PHE A 32 -2.754 0.313 -4.248 1.00 0.00 C ATOM 445 CZ PHE A 32 -2.853 -0.911 -3.614 1.00 0.00 C ATOM 0 H PHE A 32 -6.411 3.896 -0.666 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.549 1.932 -0.052 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.053 2.268 -2.125 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -4.799 3.331 -2.732 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.940 -0.053 -1.113 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.363 2.357 -4.252 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.717 -1.995 -1.988 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.139 0.417 -5.130 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.317 -1.765 -4.000 1.00 0.00 H new ATOM 455 N ARG A 33 -2.556 3.441 0.512 1.00 0.00 N ATOM 456 CA ARG A 33 -1.235 4.039 0.660 1.00 0.00 C ATOM 457 C ARG A 33 -0.185 2.971 0.956 1.00 0.00 C ATOM 458 O ARG A 33 -0.517 1.816 1.221 1.00 0.00 O ATOM 459 CB ARG A 33 -1.246 5.082 1.779 1.00 0.00 C ATOM 460 CG ARG A 33 -2.163 6.262 1.502 1.00 0.00 C ATOM 461 CD ARG A 33 -2.170 7.246 2.661 1.00 0.00 C ATOM 462 NE ARG A 33 -3.182 6.910 3.659 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.599 7.754 4.596 1.00 0.00 C ATOM 464 NH1 ARG A 33 -3.094 8.978 4.663 1.00 0.00 N ATOM 465 NH2 ARG A 33 -4.524 7.375 5.468 1.00 0.00 N ATOM 0 H ARG A 33 -2.907 2.979 1.351 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.977 4.527 -0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.555 4.603 2.708 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.231 5.449 1.932 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.839 6.770 0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.176 5.903 1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.187 7.258 3.132 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.355 8.251 2.282 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.591 5.976 3.635 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.383 9.274 3.994 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.416 9.624 5.384 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.916 6.435 5.419 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.843 8.024 6.187 1.00 0.00 H new ATOM 479 N CYS A 34 1.083 3.367 0.907 1.00 0.00 N ATOM 480 CA CYS A 34 2.182 2.445 1.169 1.00 0.00 C ATOM 481 C CYS A 34 2.061 1.835 2.563 1.00 0.00 C ATOM 482 O CYS A 34 1.272 2.298 3.387 1.00 0.00 O ATOM 483 CB CYS A 34 3.524 3.167 1.031 1.00 0.00 C ATOM 484 SG CYS A 34 4.960 2.051 0.923 1.00 0.00 S ATOM 0 H CYS A 34 1.375 4.320 0.688 1.00 0.00 H new ATOM 0 HA CYS A 34 2.132 1.641 0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.497 3.795 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.657 3.831 1.885 1.00 0.00 H new ATOM 0 HG CYS A 34 6.055 2.738 1.058 1.00 0.00 H new ATOM 489 N ASP A 35 2.848 0.796 2.818 1.00 0.00 N ATOM 490 CA ASP A 35 2.831 0.124 4.112 1.00 0.00 C ATOM 491 C ASP A 35 4.063 0.492 4.932 1.00 0.00 C ATOM 492 O ASP A 35 4.235 0.024 6.058 1.00 0.00 O ATOM 493 CB ASP A 35 2.764 -1.393 3.921 1.00 0.00 C ATOM 494 CG ASP A 35 2.564 -2.132 5.230 1.00 0.00 C ATOM 495 OD1 ASP A 35 3.574 -2.468 5.881 1.00 0.00 O ATOM 496 OD2 ASP A 35 1.396 -2.375 5.602 1.00 0.00 O ATOM 0 H ASP A 35 3.506 0.401 2.146 1.00 0.00 H new ATOM 0 HA ASP A 35 1.945 0.454 4.654 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.947 -1.635 3.242 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.684 -1.738 3.449 1.00 0.00 H new ATOM 501 N LEU A 36 4.918 1.333 4.361 1.00 0.00 N ATOM 502 CA LEU A 36 6.135 1.764 5.039 1.00 0.00 C ATOM 503 C LEU A 36 6.171 3.283 5.181 1.00 0.00 C ATOM 504 O LEU A 36 6.625 3.811 6.196 1.00 0.00 O ATOM 505 CB LEU A 36 7.368 1.284 4.270 1.00 0.00 C ATOM 506 CG LEU A 36 7.624 -0.224 4.289 1.00 0.00 C ATOM 507 CD1 LEU A 36 8.446 -0.640 3.079 1.00 0.00 C ATOM 508 CD2 LEU A 36 8.326 -0.629 5.577 1.00 0.00 C ATOM 0 H LEU A 36 4.791 1.730 3.430 1.00 0.00 H new ATOM 0 HA LEU A 36 6.141 1.324 6.036 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.272 1.603 3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.245 1.787 4.678 1.00 0.00 H new ATOM 0 HG LEU A 36 6.664 -0.738 4.245 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.619 -1.716 3.109 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.906 -0.384 2.167 1.00 0.00 H new ATOM 0 HD13 LEU A 36 9.403 -0.119 3.093 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.500 -1.705 5.574 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.280 -0.107 5.651 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.701 -0.365 6.430 1.00 0.00 H new ATOM 520 N CYS A 37 5.687 3.979 4.157 1.00 0.00 N ATOM 521 CA CYS A 37 5.662 5.436 4.168 1.00 0.00 C ATOM 522 C CYS A 37 4.234 5.956 4.028 1.00 0.00 C ATOM 523 O CYS A 37 3.991 7.160 4.108 1.00 0.00 O ATOM 524 CB CYS A 37 6.531 5.991 3.038 1.00 0.00 C ATOM 525 SG CYS A 37 5.896 5.634 1.368 1.00 0.00 S ATOM 0 H CYS A 37 5.307 3.557 3.310 1.00 0.00 H new ATOM 0 HA CYS A 37 6.062 5.774 5.124 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.619 7.071 3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.535 5.577 3.129 1.00 0.00 H new ATOM 0 HG CYS A 37 6.697 6.145 0.481 1.00 0.00 H new ATOM 530 N GLN A 38 3.294 5.040 3.818 1.00 0.00 N ATOM 531 CA GLN A 38 1.891 5.406 3.666 1.00 0.00 C ATOM 532 C GLN A 38 1.717 6.454 2.572 1.00 0.00 C ATOM 533 O GLN A 38 1.142 7.517 2.804 1.00 0.00 O ATOM 534 CB GLN A 38 1.334 5.935 4.989 1.00 0.00 C ATOM 535 CG GLN A 38 1.741 5.105 6.196 1.00 0.00 C ATOM 536 CD GLN A 38 0.698 4.073 6.574 1.00 0.00 C ATOM 537 OE1 GLN A 38 0.245 4.020 7.718 1.00 0.00 O ATOM 538 NE2 GLN A 38 0.309 3.244 5.611 1.00 0.00 N ATOM 0 H GLN A 38 3.479 4.039 3.749 1.00 0.00 H new ATOM 0 HA GLN A 38 1.338 4.512 3.378 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.674 6.961 5.133 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.246 5.965 4.929 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.684 4.602 5.984 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.916 5.766 7.044 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.711 3.323 4.677 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.391 2.528 5.806 1.00 0.00 H new ATOM 547 N GLU A 39 2.219 6.147 1.380 1.00 0.00 N ATOM 548 CA GLU A 39 2.120 7.065 0.251 1.00 0.00 C ATOM 549 C GLU A 39 1.040 6.609 -0.727 1.00 0.00 C ATOM 550 O GLU A 39 1.109 5.510 -1.277 1.00 0.00 O ATOM 551 CB GLU A 39 3.465 7.169 -0.470 1.00 0.00 C ATOM 552 CG GLU A 39 3.388 7.898 -1.801 1.00 0.00 C ATOM 553 CD GLU A 39 4.725 8.467 -2.233 1.00 0.00 C ATOM 554 OE1 GLU A 39 5.113 9.534 -1.711 1.00 0.00 O ATOM 555 OE2 GLU A 39 5.384 7.846 -3.092 1.00 0.00 O ATOM 0 H GLU A 39 2.698 5.271 1.171 1.00 0.00 H new ATOM 0 HA GLU A 39 1.846 8.047 0.637 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.175 7.685 0.176 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.857 6.166 -0.637 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.025 7.212 -2.566 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.660 8.706 -1.727 1.00 0.00 H new ATOM 562 N VAL A 40 0.043 7.462 -0.938 1.00 0.00 N ATOM 563 CA VAL A 40 -1.051 7.149 -1.849 1.00 0.00 C ATOM 564 C VAL A 40 -0.534 6.489 -3.122 1.00 0.00 C ATOM 565 O VAL A 40 0.142 7.124 -3.933 1.00 0.00 O ATOM 566 CB VAL A 40 -1.847 8.413 -2.225 1.00 0.00 C ATOM 567 CG1 VAL A 40 -3.134 8.039 -2.944 1.00 0.00 C ATOM 568 CG2 VAL A 40 -2.141 9.245 -0.986 1.00 0.00 C ATOM 0 H VAL A 40 -0.030 8.376 -0.490 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.710 6.456 -1.326 1.00 0.00 H new ATOM 0 HB VAL A 40 -1.242 9.014 -2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.683 8.945 -3.202 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.896 7.488 -3.854 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.747 7.416 -2.293 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.704 10.134 -1.270 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.727 8.654 -0.282 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -1.203 9.544 -0.517 1.00 0.00 H new ATOM 578 N LEU A 41 -0.857 5.212 -3.293 1.00 0.00 N ATOM 579 CA LEU A 41 -0.425 4.465 -4.469 1.00 0.00 C ATOM 580 C LEU A 41 -1.563 4.328 -5.475 1.00 0.00 C ATOM 581 O LEU A 41 -1.722 3.287 -6.111 1.00 0.00 O ATOM 582 CB LEU A 41 0.078 3.079 -4.061 1.00 0.00 C ATOM 583 CG LEU A 41 0.695 2.973 -2.666 1.00 0.00 C ATOM 584 CD1 LEU A 41 0.533 1.564 -2.116 1.00 0.00 C ATOM 585 CD2 LEU A 41 2.164 3.369 -2.700 1.00 0.00 C ATOM 0 H LEU A 41 -1.416 4.672 -2.633 1.00 0.00 H new ATOM 0 HA LEU A 41 0.389 5.016 -4.940 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.756 2.379 -4.122 1.00 0.00 H new ATOM 0 HB3 LEU A 41 0.820 2.755 -4.790 1.00 0.00 H new ATOM 0 HG LEU A 41 0.170 3.662 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.978 1.508 -1.123 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.527 1.318 -2.053 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.032 0.856 -2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.586 3.287 -1.698 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.704 2.706 -3.376 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.256 4.397 -3.050 1.00 0.00 H new ATOM 597 N ALA A 42 -2.352 5.389 -5.616 1.00 0.00 N ATOM 598 CA ALA A 42 -3.473 5.389 -6.548 1.00 0.00 C ATOM 599 C ALA A 42 -2.989 5.525 -7.988 1.00 0.00 C ATOM 600 O ALA A 42 -3.367 4.738 -8.856 1.00 0.00 O ATOM 601 CB ALA A 42 -4.443 6.511 -6.207 1.00 0.00 C ATOM 0 H ALA A 42 -2.235 6.259 -5.097 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.991 4.435 -6.455 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.275 6.499 -6.911 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.822 6.369 -5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.928 7.469 -6.271 1.00 0.00 H new ATOM 607 N ASP A 43 -2.153 6.528 -8.234 1.00 0.00 N ATOM 608 CA ASP A 43 -1.618 6.766 -9.569 1.00 0.00 C ATOM 609 C ASP A 43 -0.183 6.261 -9.677 1.00 0.00 C ATOM 610 O ASP A 43 0.140 5.462 -10.557 1.00 0.00 O ATOM 611 CB ASP A 43 -1.674 8.257 -9.905 1.00 0.00 C ATOM 612 CG ASP A 43 -1.833 8.510 -11.392 1.00 0.00 C ATOM 613 OD1 ASP A 43 -1.280 7.725 -12.189 1.00 0.00 O ATOM 614 OD2 ASP A 43 -2.510 9.494 -11.757 1.00 0.00 O ATOM 0 H ASP A 43 -1.832 7.189 -7.527 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.232 6.217 -10.283 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.506 8.716 -9.370 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.763 8.740 -9.553 1.00 0.00 H new ATOM 619 N ILE A 44 0.675 6.734 -8.779 1.00 0.00 N ATOM 620 CA ILE A 44 2.075 6.330 -8.774 1.00 0.00 C ATOM 621 C ILE A 44 2.211 4.816 -8.898 1.00 0.00 C ATOM 622 O ILE A 44 3.260 4.307 -9.292 1.00 0.00 O ATOM 623 CB ILE A 44 2.791 6.795 -7.492 1.00 0.00 C ATOM 624 CG1 ILE A 44 2.116 6.191 -6.258 1.00 0.00 C ATOM 625 CG2 ILE A 44 2.796 8.314 -7.409 1.00 0.00 C ATOM 626 CD1 ILE A 44 2.956 6.286 -5.003 1.00 0.00 C ATOM 0 H ILE A 44 0.425 7.397 -8.046 1.00 0.00 H new ATOM 0 HA ILE A 44 2.544 6.806 -9.635 1.00 0.00 H new ATOM 0 HB ILE A 44 3.824 6.449 -7.524 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.166 6.698 -6.089 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.888 5.143 -6.455 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.305 8.627 -6.498 1.00 0.00 H new ATOM 0 HG22 ILE A 44 3.316 8.724 -8.275 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.770 8.681 -7.395 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.416 5.839 -4.169 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.896 5.755 -5.153 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.162 7.333 -4.782 1.00 0.00 H new ATOM 638 N GLY A 45 1.142 4.102 -8.562 1.00 0.00 N ATOM 639 CA GLY A 45 1.161 2.653 -8.644 1.00 0.00 C ATOM 640 C GLY A 45 1.703 2.008 -7.384 1.00 0.00 C ATOM 641 O GLY A 45 2.420 2.644 -6.611 1.00 0.00 O ATOM 0 H GLY A 45 0.262 4.501 -8.234 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.150 2.289 -8.829 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.770 2.348 -9.495 1.00 0.00 H new ATOM 645 N PHE A 46 1.360 0.741 -7.175 1.00 0.00 N ATOM 646 CA PHE A 46 1.814 0.010 -5.998 1.00 0.00 C ATOM 647 C PHE A 46 2.620 -1.222 -6.400 1.00 0.00 C ATOM 648 O PHE A 46 2.684 -1.578 -7.577 1.00 0.00 O ATOM 649 CB PHE A 46 0.620 -0.406 -5.137 1.00 0.00 C ATOM 650 CG PHE A 46 -0.332 -1.331 -5.840 1.00 0.00 C ATOM 651 CD1 PHE A 46 -1.130 -0.870 -6.875 1.00 0.00 C ATOM 652 CD2 PHE A 46 -0.429 -2.662 -5.466 1.00 0.00 C ATOM 653 CE1 PHE A 46 -2.007 -1.719 -7.524 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.303 -3.515 -6.112 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.094 -3.043 -7.141 1.00 0.00 C ATOM 0 H PHE A 46 0.769 0.199 -7.806 1.00 0.00 H new ATOM 0 HA PHE A 46 2.458 0.670 -5.418 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.986 -0.893 -4.233 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.080 0.487 -4.822 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.066 0.165 -7.178 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.185 -3.037 -4.661 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.623 -1.347 -8.329 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.368 -4.551 -5.812 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.779 -3.708 -7.645 1.00 0.00 H new ATOM 665 N VAL A 47 3.234 -1.868 -5.414 1.00 0.00 N ATOM 666 CA VAL A 47 4.035 -3.060 -5.664 1.00 0.00 C ATOM 667 C VAL A 47 3.698 -4.167 -4.672 1.00 0.00 C ATOM 668 O VAL A 47 4.178 -4.168 -3.538 1.00 0.00 O ATOM 669 CB VAL A 47 5.542 -2.752 -5.579 1.00 0.00 C ATOM 670 CG1 VAL A 47 6.360 -4.002 -5.862 1.00 0.00 C ATOM 671 CG2 VAL A 47 5.912 -1.633 -6.542 1.00 0.00 C ATOM 0 H VAL A 47 3.192 -1.586 -4.435 1.00 0.00 H new ATOM 0 HA VAL A 47 3.796 -3.395 -6.673 1.00 0.00 H new ATOM 0 HB VAL A 47 5.770 -2.420 -4.566 1.00 0.00 H new ATOM 0 HG11 VAL A 47 7.422 -3.764 -5.797 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.115 -4.771 -5.129 1.00 0.00 H new ATOM 0 HG13 VAL A 47 6.130 -4.368 -6.863 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.980 -1.428 -6.469 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.669 -1.935 -7.561 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.352 -0.733 -6.287 1.00 0.00 H new ATOM 681 N LYS A 48 2.868 -5.110 -5.105 1.00 0.00 N ATOM 682 CA LYS A 48 2.466 -6.225 -4.257 1.00 0.00 C ATOM 683 C LYS A 48 3.685 -6.960 -3.709 1.00 0.00 C ATOM 684 O LYS A 48 4.529 -7.434 -4.469 1.00 0.00 O ATOM 685 CB LYS A 48 1.582 -7.197 -5.042 1.00 0.00 C ATOM 686 CG LYS A 48 0.096 -6.905 -4.917 1.00 0.00 C ATOM 687 CD LYS A 48 -0.452 -7.364 -3.577 1.00 0.00 C ATOM 688 CE LYS A 48 -0.724 -8.860 -3.569 1.00 0.00 C ATOM 689 NZ LYS A 48 -1.935 -9.208 -4.363 1.00 0.00 N ATOM 0 H LYS A 48 2.460 -5.124 -6.040 1.00 0.00 H new ATOM 0 HA LYS A 48 1.898 -5.823 -3.418 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.863 -7.162 -6.094 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.775 -8.212 -4.694 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.077 -5.835 -5.034 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.443 -7.405 -5.722 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.259 -7.118 -2.788 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.373 -6.825 -3.355 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.139 -9.388 -3.973 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.853 -9.200 -2.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.205 -10.194 -4.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.718 -8.577 -4.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.730 -9.097 -5.376 1.00 0.00 H new ATOM 703 N ASN A 49 3.771 -7.051 -2.386 1.00 0.00 N ATOM 704 CA ASN A 49 4.887 -7.729 -1.738 1.00 0.00 C ATOM 705 C ASN A 49 4.504 -8.186 -0.333 1.00 0.00 C ATOM 706 O ASN A 49 3.935 -7.421 0.445 1.00 0.00 O ATOM 707 CB ASN A 49 6.104 -6.804 -1.671 1.00 0.00 C ATOM 708 CG ASN A 49 7.414 -7.568 -1.709 1.00 0.00 C ATOM 709 OD1 ASN A 49 7.477 -8.689 -2.213 1.00 0.00 O ATOM 710 ND2 ASN A 49 8.467 -6.962 -1.175 1.00 0.00 N ATOM 0 H ASN A 49 3.081 -6.664 -1.742 1.00 0.00 H new ATOM 0 HA ASN A 49 5.139 -8.608 -2.331 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.071 -6.103 -2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 49 6.058 -6.213 -0.756 1.00 0.00 H new ATOM 0 HD21 ASN A 49 9.375 -7.426 -1.172 1.00 0.00 H new ATOM 0 HD22 ASN A 49 8.368 -6.032 -0.768 1.00 0.00 H new ATOM 717 N ALA A 50 4.823 -9.436 -0.016 1.00 0.00 N ATOM 718 CA ALA A 50 4.515 -9.994 1.295 1.00 0.00 C ATOM 719 C ALA A 50 3.084 -9.668 1.708 1.00 0.00 C ATOM 720 O ALA A 50 2.802 -9.444 2.885 1.00 0.00 O ATOM 721 CB ALA A 50 5.497 -9.474 2.334 1.00 0.00 C ATOM 0 H ALA A 50 5.295 -10.082 -0.649 1.00 0.00 H new ATOM 0 HA ALA A 50 4.609 -11.078 1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.255 -9.899 3.308 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.510 -9.763 2.054 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.431 -8.387 2.386 1.00 0.00 H new ATOM 727 N GLY A 51 2.182 -9.642 0.731 1.00 0.00 N ATOM 728 CA GLY A 51 0.790 -9.341 1.014 1.00 0.00 C ATOM 729 C GLY A 51 0.594 -7.924 1.514 1.00 0.00 C ATOM 730 O GLY A 51 -0.310 -7.658 2.307 1.00 0.00 O ATOM 0 H GLY A 51 2.390 -9.824 -0.251 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.198 -9.489 0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 51 0.414 -10.042 1.760 1.00 0.00 H new ATOM 734 N ARG A 52 1.443 -7.011 1.052 1.00 0.00 N ATOM 735 CA ARG A 52 1.360 -5.614 1.460 1.00 0.00 C ATOM 736 C ARG A 52 1.598 -4.686 0.273 1.00 0.00 C ATOM 737 O ARG A 52 2.399 -4.987 -0.613 1.00 0.00 O ATOM 738 CB ARG A 52 2.379 -5.321 2.563 1.00 0.00 C ATOM 739 CG ARG A 52 2.261 -6.248 3.763 1.00 0.00 C ATOM 740 CD ARG A 52 3.504 -6.188 4.636 1.00 0.00 C ATOM 741 NE ARG A 52 3.542 -7.276 5.610 1.00 0.00 N ATOM 742 CZ ARG A 52 4.282 -7.250 6.713 1.00 0.00 C ATOM 743 NH1 ARG A 52 5.043 -6.197 6.980 1.00 0.00 N ATOM 744 NH2 ARG A 52 4.263 -8.278 7.551 1.00 0.00 N ATOM 0 H ARG A 52 2.196 -7.214 0.395 1.00 0.00 H new ATOM 0 HA ARG A 52 0.356 -5.433 1.845 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.384 -5.403 2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.255 -4.291 2.897 1.00 0.00 H new ATOM 0 HG2 ARG A 52 1.387 -5.972 4.353 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.105 -7.271 3.420 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.392 -6.234 4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.534 -5.232 5.159 1.00 0.00 H new ATOM 0 HE ARG A 52 2.969 -8.101 5.434 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.061 -5.405 6.338 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.610 -6.179 7.828 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.680 -9.090 7.349 1.00 0.00 H new ATOM 0 HH22 ARG A 52 4.832 -8.257 8.397 1.00 0.00 H new ATOM 758 N HIS A 53 0.898 -3.556 0.262 1.00 0.00 N ATOM 759 CA HIS A 53 1.033 -2.584 -0.817 1.00 0.00 C ATOM 760 C HIS A 53 2.151 -1.590 -0.515 1.00 0.00 C ATOM 761 O HIS A 53 2.055 -0.799 0.425 1.00 0.00 O ATOM 762 CB HIS A 53 -0.285 -1.838 -1.029 1.00 0.00 C ATOM 763 CG HIS A 53 -0.843 -1.241 0.226 1.00 0.00 C ATOM 764 ND1 HIS A 53 -0.179 -1.269 1.434 1.00 0.00 N ATOM 765 CD2 HIS A 53 -2.011 -0.596 0.456 1.00 0.00 C ATOM 766 CE1 HIS A 53 -0.914 -0.669 2.353 1.00 0.00 C ATOM 767 NE2 HIS A 53 -2.030 -0.250 1.785 1.00 0.00 N ATOM 0 H HIS A 53 0.232 -3.291 0.988 1.00 0.00 H new ATOM 0 HA HIS A 53 1.286 -3.124 -1.729 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.131 -1.046 -1.761 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.018 -2.525 -1.452 1.00 0.00 H new ATOM 0 HD1 HIS A 53 0.737 -1.688 1.593 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -2.784 -0.392 -0.270 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -0.648 -0.543 3.392 1.00 0.00 H new ATOM 776 N LEU A 54 3.209 -1.635 -1.316 1.00 0.00 N ATOM 777 CA LEU A 54 4.346 -0.739 -1.134 1.00 0.00 C ATOM 778 C LEU A 54 4.588 0.095 -2.389 1.00 0.00 C ATOM 779 O LEU A 54 4.096 -0.232 -3.469 1.00 0.00 O ATOM 780 CB LEU A 54 5.602 -1.540 -0.790 1.00 0.00 C ATOM 781 CG LEU A 54 5.385 -2.803 0.045 1.00 0.00 C ATOM 782 CD1 LEU A 54 6.658 -3.633 0.097 1.00 0.00 C ATOM 783 CD2 LEU A 54 4.924 -2.441 1.449 1.00 0.00 C ATOM 0 H LEU A 54 3.304 -2.283 -2.098 1.00 0.00 H new ATOM 0 HA LEU A 54 4.117 -0.064 -0.310 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.094 -1.824 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.289 -0.887 -0.252 1.00 0.00 H new ATOM 0 HG LEU A 54 4.606 -3.400 -0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.485 -4.528 0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.945 -3.922 -0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.458 -3.045 0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.775 -3.352 2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.681 -1.823 1.932 1.00 0.00 H new ATOM 0 HD23 LEU A 54 3.986 -1.889 1.393 1.00 0.00 H new ATOM 795 N CYS A 55 5.352 1.172 -2.239 1.00 0.00 N ATOM 796 CA CYS A 55 5.662 2.052 -3.359 1.00 0.00 C ATOM 797 C CYS A 55 7.054 1.759 -3.911 1.00 0.00 C ATOM 798 O CYS A 55 7.950 1.344 -3.176 1.00 0.00 O ATOM 799 CB CYS A 55 5.571 3.516 -2.925 1.00 0.00 C ATOM 800 SG CYS A 55 6.873 4.028 -1.758 1.00 0.00 S ATOM 0 H CYS A 55 5.768 1.456 -1.352 1.00 0.00 H new ATOM 0 HA CYS A 55 4.931 1.868 -4.147 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.622 4.150 -3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.598 3.688 -2.465 1.00 0.00 H new ATOM 0 HG CYS A 55 6.327 4.558 -0.704 1.00 0.00 H new ATOM 805 N ARG A 56 7.228 1.980 -5.210 1.00 0.00 N ATOM 806 CA ARG A 56 8.510 1.740 -5.861 1.00 0.00 C ATOM 807 C ARG A 56 9.667 2.117 -4.940 1.00 0.00 C ATOM 808 O ARG A 56 10.586 1.333 -4.704 1.00 0.00 O ATOM 809 CB ARG A 56 8.601 2.535 -7.164 1.00 0.00 C ATOM 810 CG ARG A 56 8.294 1.710 -8.404 1.00 0.00 C ATOM 811 CD ARG A 56 8.899 2.334 -9.652 1.00 0.00 C ATOM 812 NE ARG A 56 8.141 1.998 -10.854 1.00 0.00 N ATOM 813 CZ ARG A 56 7.006 2.596 -11.198 1.00 0.00 C ATOM 814 NH1 ARG A 56 6.500 3.555 -10.435 1.00 0.00 N ATOM 815 NH2 ARG A 56 6.374 2.235 -12.307 1.00 0.00 N ATOM 0 H ARG A 56 6.497 2.325 -5.832 1.00 0.00 H new ATOM 0 HA ARG A 56 8.581 0.676 -6.087 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.908 3.375 -7.116 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.603 2.953 -7.255 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.683 0.700 -8.276 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.214 1.623 -8.526 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.933 3.417 -9.536 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.928 1.993 -9.765 1.00 0.00 H new ATOM 0 HE ARG A 56 8.503 1.264 -11.463 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.983 3.835 -9.581 1.00 0.00 H new ATOM 0 HH12 ARG A 56 5.628 4.012 -10.702 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.760 1.497 -12.897 1.00 0.00 H new ATOM 0 HH22 ARG A 56 5.502 2.695 -12.570 1.00 0.00 H new ATOM 829 N PRO A 57 9.622 3.347 -4.407 1.00 0.00 N ATOM 830 CA PRO A 57 10.658 3.857 -3.503 1.00 0.00 C ATOM 831 C PRO A 57 11.002 2.865 -2.398 1.00 0.00 C ATOM 832 O PRO A 57 12.128 2.373 -2.320 1.00 0.00 O ATOM 833 CB PRO A 57 10.023 5.118 -2.911 1.00 0.00 C ATOM 834 CG PRO A 57 9.039 5.564 -3.937 1.00 0.00 C ATOM 835 CD PRO A 57 8.555 4.335 -4.644 1.00 0.00 C ATOM 0 HA PRO A 57 11.598 4.041 -4.023 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.535 4.906 -1.960 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.772 5.886 -2.720 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.208 6.093 -3.470 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.502 6.256 -4.640 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.599 3.995 -4.245 1.00 0.00 H new ATOM 0 HD3 PRO A 57 8.409 4.518 -5.709 1.00 0.00 H new ATOM 843 N CYS A 58 10.026 2.574 -1.544 1.00 0.00 N ATOM 844 CA CYS A 58 10.225 1.641 -0.443 1.00 0.00 C ATOM 845 C CYS A 58 10.591 0.254 -0.964 1.00 0.00 C ATOM 846 O CYS A 58 11.687 -0.247 -0.711 1.00 0.00 O ATOM 847 CB CYS A 58 8.962 1.557 0.417 1.00 0.00 C ATOM 848 SG CYS A 58 8.493 3.132 1.204 1.00 0.00 S ATOM 0 H CYS A 58 9.088 2.972 -1.594 1.00 0.00 H new ATOM 0 HA CYS A 58 11.049 2.010 0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 58 8.135 1.213 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 58 9.113 0.806 1.193 1.00 0.00 H new ATOM 0 HG CYS A 58 7.789 3.840 0.372 1.00 0.00 H new ATOM 853 N HIS A 59 9.665 -0.361 -1.693 1.00 0.00 N ATOM 854 CA HIS A 59 9.891 -1.690 -2.252 1.00 0.00 C ATOM 855 C HIS A 59 11.313 -1.820 -2.787 1.00 0.00 C ATOM 856 O HIS A 59 11.997 -2.809 -2.525 1.00 0.00 O ATOM 857 CB HIS A 59 8.885 -1.974 -3.368 1.00 0.00 C ATOM 858 CG HIS A 59 9.129 -3.270 -4.078 1.00 0.00 C ATOM 859 ND1 HIS A 59 9.434 -3.527 -5.372 1.00 0.00 N flip ATOM 860 CD2 HIS A 59 9.069 -4.496 -3.450 1.00 0.00 C flip ATOM 861 CE1 HIS A 59 9.552 -4.889 -5.500 1.00 0.00 C flip ATOM 862 NE2 HIS A 59 9.328 -5.450 -4.326 1.00 0.00 N flip ATOM 0 H HIS A 59 8.752 0.039 -1.910 1.00 0.00 H new ATOM 0 HA HIS A 59 9.754 -2.421 -1.455 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.880 -1.984 -2.946 1.00 0.00 H new ATOM 0 HB3 HIS A 59 8.919 -1.160 -4.092 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.845 -4.652 -2.405 1.00 0.00 H new ATOM 0 HE1 HIS A 59 9.789 -5.416 -6.413 1.00 0.00 H new ATOM 0 HE2 HIS A 59 9.351 -6.451 -4.129 1.00 0.00 H new ATOM 871 N ASN A 60 11.752 -0.816 -3.540 1.00 0.00 N ATOM 872 CA ASN A 60 13.093 -0.820 -4.113 1.00 0.00 C ATOM 873 C ASN A 60 14.153 -0.799 -3.017 1.00 0.00 C ATOM 874 O ASN A 60 15.179 -1.472 -3.119 1.00 0.00 O ATOM 875 CB ASN A 60 13.277 0.384 -5.039 1.00 0.00 C ATOM 876 CG ASN A 60 12.627 0.177 -6.393 1.00 0.00 C ATOM 877 OD1 ASN A 60 12.719 -0.901 -6.980 1.00 0.00 O ATOM 878 ND2 ASN A 60 11.964 1.213 -6.896 1.00 0.00 N ATOM 0 H ASN A 60 11.199 0.010 -3.767 1.00 0.00 H new ATOM 0 HA ASN A 60 13.212 -1.737 -4.691 1.00 0.00 H new ATOM 0 HB2 ASN A 60 12.852 1.270 -4.567 1.00 0.00 H new ATOM 0 HB3 ASN A 60 14.342 0.575 -5.175 1.00 0.00 H new ATOM 0 HD21 ASN A 60 11.506 1.133 -7.804 1.00 0.00 H new ATOM 0 HD22 ASN A 60 11.914 2.088 -6.374 1.00 0.00 H new ATOM 885 N ARG A 61 13.898 -0.023 -1.968 1.00 0.00 N ATOM 886 CA ARG A 61 14.830 0.085 -0.853 1.00 0.00 C ATOM 887 C ARG A 61 15.002 -1.261 -0.155 1.00 0.00 C ATOM 888 O ARG A 61 16.120 -1.673 0.151 1.00 0.00 O ATOM 889 CB ARG A 61 14.341 1.133 0.149 1.00 0.00 C ATOM 890 CG ARG A 61 14.473 2.562 -0.351 1.00 0.00 C ATOM 891 CD ARG A 61 13.656 3.526 0.495 1.00 0.00 C ATOM 892 NE ARG A 61 14.357 3.908 1.719 1.00 0.00 N ATOM 893 CZ ARG A 61 13.738 4.240 2.846 1.00 0.00 C ATOM 894 NH1 ARG A 61 12.414 4.236 2.906 1.00 0.00 N ATOM 895 NH2 ARG A 61 14.445 4.576 3.918 1.00 0.00 N ATOM 0 H ARG A 61 13.053 0.540 -1.868 1.00 0.00 H new ATOM 0 HA ARG A 61 15.797 0.395 -1.249 1.00 0.00 H new ATOM 0 HB2 ARG A 61 13.296 0.936 0.387 1.00 0.00 H new ATOM 0 HB3 ARG A 61 14.905 1.028 1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.521 2.859 -0.333 1.00 0.00 H new ATOM 0 HG3 ARG A 61 14.143 2.618 -1.388 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.431 4.419 -0.088 1.00 0.00 H new ATOM 0 HD3 ARG A 61 12.703 3.065 0.752 1.00 0.00 H new ATOM 0 HE ARG A 61 15.377 3.920 1.707 1.00 0.00 H new ATOM 0 HH11 ARG A 61 11.867 3.977 2.085 1.00 0.00 H new ATOM 0 HH12 ARG A 61 11.942 4.492 3.773 1.00 0.00 H new ATOM 0 HH21 ARG A 61 15.464 4.579 3.876 1.00 0.00 H new ATOM 0 HH22 ARG A 61 13.969 4.831 4.783 1.00 0.00 H new